3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione

C39H48ClN7O4 — CID 170980020

About 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione

3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione (PubChem CID 170980020) has the molecular formula C39H48ClN7O4 and a molecular weight of 714.31 g/mol. Its IUPAC name is 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione
• PubChem CID: 170980020
• Molecular Formula: C39H48ClN7O4
• Molecular Weight: 714.31 g/mol
• Exact Mass: 713.35
• IUPAC Name: 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione
• SMILES: Cc1cc(N2CCC3(CCN(C(=O)c4ccc([C@@H]5C[C@H](Nc6cnn(C)c(=O)c6Cl)CN(C)C5)cc4)CC3)CC2)ccc1C1CCC(=O)NC1=O
• InChI: InChI=1S/C39H48ClN7O4/c1-25-20-30(8-9-31(25)32-10-11-34(48)43-36(32)49)46-16-12-39(13-17-46)14-18-47(19-15-39)37(50)27-6-4-26(5-7-27)28-21-29(24-44(2)23-28)42-33-22-41-45(3)38(51)35(33)40/h4-9,20,22,28-29,32,42H,10-19,21,23-24H2,1-3H3,(H,43,48,49)/t28-,29+,32?/m1/s1
• InChIKey: JYPDGVIRRSLLFU-YPHHBYMXSA-N
• XLogP: 4.68
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.31
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione (CID 170980020) is 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione is Cc1cc(N2CCC3(CCN(C(=O)c4ccc([C@@H]5C[C@H](Nc6cnn(C)c(=O)c6Cl)CN(C)C5)cc4)CC3)CC2)ccc1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione?

The InChIKey is JYPDGVIRRSLLFU-YPHHBYMXSA-N. The full InChI is InChI=1S/C39H48ClN7O4/c1-25-20-30(8-9-31(25)32-10-11-34(48)43-36(32)49)46-16-12-39(13-17-46)14-18-47(19-15-39)37(50)27-6-4-26(5-7-27)28-21-29(24-44(2)23-28)42-33-22-41-45(3)38(51)35(33)40/h4-9,20,22,28-29,32,42H,10-19,21,23-24H2,1-3H3,(H,43,48,49)/t28-,29+,32?/m1/s1.

What are the key properties of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione?

3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione has a molecular weight of 714.31 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-methylphenyl]piperidine-2,6-dione is sourced from PubChem (CID 170980020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).